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Predicted proton affinities of H3SiO−, H3SiOH, H3SiOSiH3, and H3SiOAlH−3

✍ Scribed by L.A. Curtiss; H. Brand; J.B. Nicholas; L.E. Iton

Publisher
Elsevier Science
Year
1991
Tongue
English
Weight
484 KB
Volume
184
Category
Article
ISSN
0009-2614

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✦ Synopsis

The proton affinities of H$iO-, H&OH, H,SiOSiH9, and H$iOAlHF are predicted from ab initio molecular orbital theory using the recently developed GAUSSIAN-l (GI ) theory for computing accurate molecular energies. The calculated proton affmities (PA,,) are 356.0, 177.4, 179.0, and 302.4 kcal/mol, respectively. The proton affinities are also reported at lower levels of theory for comparison with the Gl results. Finally, a comparison is presented of the trends in the OH stretching frequencies and proton affnities.

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